1-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone

C27H32N4O — CID 11841193

IUPAC1-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(CC(=O)N2N=C3/C(=C/c4ccccc4)CCCC3C2c2ccccc2)CC1
InChIInChI=1S/C27H32N4O/c1-29-15-17-30(18-16-29)20-25(32)31-27(22-11-6-3-7-12-22)24-14-8-13-23(26(24)28-31)19-21-9-4-2-5-10-21/h2-7,9-12,19,24,27H,8,13-18,20H2,1H3/b23-19+
InChIKeyGEMFAWUXUVGGTE-FCDQGJHFSA-N
MW428.58 g/mol
LogP4.06
Rot. Bonds4

About 1-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone

1-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone (PubChem CID 11841193) has the molecular formula C27H32N4O and a molecular weight of 428.58 g/mol. Its IUPAC name is 1-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
PubChem CID11841193
Molecular FormulaC27H32N4O
Molecular Weight428.58 g/mol
Exact Mass428.26
IUPAC Name1-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(CC(=O)N2N=C3/C(=C/c4ccccc4)CCCC3C2c2ccccc2)CC1
InChIInChI=1S/C27H32N4O/c1-29-15-17-30(18-16-29)20-25(32)31-27(22-11-6-3-7-12-22)24-14-8-13-23(26(24)28-31)19-21-9-4-2-5-10-21/h2-7,9-12,19,24,27H,8,13-18,20H2,1H3/b23-19+
InChIKeyGEMFAWUXUVGGTE-FCDQGJHFSA-N
XLogP4.06
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 1-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone (CID 11841193) is 1-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone is CN1CCN(CC(=O)N2N=C3/C(=C/c4ccccc4)CCCC3C2c2ccccc2)CC1.
What is the InChIKey of 1-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is GEMFAWUXUVGGTE-FCDQGJHFSA-N. The full InChI is InChI=1S/C27H32N4O/c1-29-15-17-30(18-16-29)20-25(32)31-27(22-11-6-3-7-12-22)24-14-8-13-23(26(24)28-31)19-21-9-4-2-5-10-21/h2-7,9-12,19,24,27H,8,13-18,20H2,1H3/b23-19+.
What are the key properties of 1-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone?
1-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 428.58 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 11841193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).